GENERAL INFO

Title: 000155664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 4 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1331.62765839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7424 1.5252 1.9648 2.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4103 -151.1482 -181.8506 -7.9244 5.4771 13.7968

JOB |

Energies

Energy Value Units
SCF Done: -1331.62757288 Eh
Zero-point correction 0.397917 Eh
Thermal correction to Energy 0.425802 Eh
Thermal correction to Enthalpy 0.426746 Eh
Thermal correction to Gibbs Free Energy 0.333895 Eh
Sum of electronic and zero-point Energies -1331.229655 Eh
Sum of electronic and thermal Energies -1331.201771 Eh
Sum of electronic and thermal Enthalpies -1331.200827 Eh
Sum of electronic and thermal Free Energies -1331.293677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1941 0.5947 2.2277 2.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9942 -144.8533 -175.6330 -4.4087 14.8821 9.9129

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